5RGN
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102759 (Mpro-x0731)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-03-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9126 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 112.750, 52.810, 44.520 |
| Unit cell angles | 90.00, 103.09, 90.00 |
Refinement procedure
| Resolution | 47.590 - 1.860 |
| R-factor | 0.1861 |
| Rwork | 0.184 |
| R-free | 0.23320 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.434 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.010 | 55.010 | 1.870 |
| High resolution limit [Å] | 1.830 | 8.970 | 1.830 |
| Rmerge | 0.243 | 0.046 | 1.758 |
| Rmeas | 0.287 | 0.053 | 2.117 |
| Rpim | 0.149 | 0.026 | 1.152 |
| Total number of observations | 78791 | 806 | 4604 |
| Number of reflections | 22508 | ||
| <I/σ(I)> | 3.9 | 12.3 | 0.8 |
| Completeness [%] | 99.2 | 99.7 | 97 |
| Redundancy | 3.5 | 3.8 | 3.4 |
| CC(1/2) | 0.973 | 0.998 | 0.285 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293.15 | 15% PEG 4K, 5% DMSO, 0.1M MES pH 6.5 |
